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Computationally docked structures of congeneric ligands similar to BDBM18795. This Compound is an exact match to PDB HET ID D16 in crystal structure 2KCE, and this crystal structure was used to guide the docking calculations.
Protein 2KCE
Reference D16, BDBM18795
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50008294 2KCE-results_50008294.mol2 7.3769 95
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D16 from the 2KCE is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.